nrflynn2 / ml-drug-discovery
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
☆38Updated last month
Alternatives and similar repositories for ml-drug-discovery
Users that are interested in ml-drug-discovery are comparing it to the libraries listed below
Sorting:
- Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop☆19Updated last year
- ☆21Updated last week
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆63Updated last month
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆34Updated 8 months ago
- ai_in_chemistry_workshop☆77Updated 8 months ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆149Updated 8 months ago
- Machine learning accelerated docking screens☆53Updated 3 months ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆149Updated this week
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆102Updated 6 months ago
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆26Updated last year
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the …☆23Updated last year
- Supporting code for the paper "Discovery of a structural class of antibiotics with explainable deep learning"☆94Updated last year
- Chemical representation learning paper in Digital Discovery☆60Updated 11 months ago
- scikit-learn classes for molecular vectorization using RDKit☆185Updated this week
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆63Updated last year
- ☆53Updated 2 weeks ago
- Practical Cheminformatics Blog Posts☆62Updated 2 weeks ago
- ☆37Updated last month
- Recursion's molecular foundation model☆49Updated 7 months ago
- Molecular filtering for drug discovery.☆56Updated 4 months ago
- ☆42Updated 10 months ago
- Example implementations of common machine learning projects in chemistry.☆169Updated 8 months ago
- A curated list of resources for machine learning for small-molecule drug discovery☆219Updated last year
- Compilation of chemoinformatics and machine learning techniques☆57Updated last year
- ATOMICA: Learning Universal Representations of Intermolecular Interactions☆139Updated 3 weeks ago
- ALL Molecular ML papers from NeurIPS'24.☆57Updated 6 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆33Updated 5 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆62Updated 2 months ago
- Foster the development of impactful AI models in drug discovery.